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Crystal-structure-dependent physical characterization of XC (X=Nb, Mo) transition metal carbides: A comprehensive comparative analysis based on first-principles DFT study

In this study, a comprehensive first-principles investigation based on density functional theory (DFT) was conducted to explore the structural, electronic, mechanical, and thermophysical properties of α- and β-phases of niobium carbide (NbC) and molybdenum carbide (MoC). The optimized lattice consta...

Deskribapen osoa

Gorde:
Egile Nagusiak: Md Murshidul Islam, Hosne Mikat, Minhajul Islam
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: Elsevier 2026-07-01
Saila:Next Materials
Gaiak:
XC polymorphs
DFT
Phonon dynamics
Thermophysical properties
Mechanical hardness
Sarrera elektronikoa:http://www.sciencedirect.com/science/article/pii/S2949822826005988
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